(3S)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-sulfamoylpyrrolidine-1-carboxamide

C15H18N4O4S — CID 96542793

IUPAC(3S)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-sulfamoylpyrrolidine-1-carboxamide
SMILESNS(=O)(=O)[C@H]1CCN(C(=O)Nc2ccc3oc(C4CC4)nc3c2)C1
InChIInChI=1S/C15H18N4O4S/c16-24(21,22)11-5-6-19(8-11)15(20)17-10-3-4-13-12(7-10)18-14(23-13)9-1-2-9/h3-4,7,9,11H,1-2,5-6,8H2,(H,17,20)(H2,16,21,22)/t11-/m0/s1
InChIKeyLWVWEXVBVPKMIE-NSHDSACASA-N
MW350.40 g/mol
LogP1.60
Rot. Bonds3

About (3S)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-sulfamoylpyrrolidine-1-carboxamide

(3S)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-sulfamoylpyrrolidine-1-carboxamide (PubChem CID 96542793) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is (3S)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-sulfamoylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-sulfamoylpyrrolidine-1-carboxamide
PubChem CID96542793
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Name(3S)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-sulfamoylpyrrolidine-1-carboxamide
SMILESNS(=O)(=O)[C@H]1CCN(C(=O)Nc2ccc3oc(C4CC4)nc3c2)C1
InChIInChI=1S/C15H18N4O4S/c16-24(21,22)11-5-6-19(8-11)15(20)17-10-3-4-13-12(7-10)18-14(23-13)9-1-2-9/h3-4,7,9,11H,1-2,5-6,8H2,(H,17,20)(H2,16,21,22)/t11-/m0/s1
InChIKeyLWVWEXVBVPKMIE-NSHDSACASA-N
XLogP1.60
TPSA118.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-sulfamoylpyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-sulfamoylpyrrolidine-1-carboxamide (CID 96542793) is (3S)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-sulfamoylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-sulfamoylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-sulfamoylpyrrolidine-1-carboxamide is NS(=O)(=O)[C@H]1CCN(C(=O)Nc2ccc3oc(C4CC4)nc3c2)C1.
What is the InChIKey of (3S)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-sulfamoylpyrrolidine-1-carboxamide?
The InChIKey is LWVWEXVBVPKMIE-NSHDSACASA-N. The full InChI is InChI=1S/C15H18N4O4S/c16-24(21,22)11-5-6-19(8-11)15(20)17-10-3-4-13-12(7-10)18-14(23-13)9-1-2-9/h3-4,7,9,11H,1-2,5-6,8H2,(H,17,20)(H2,16,21,22)/t11-/m0/s1.
What are the key properties of (3S)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-sulfamoylpyrrolidine-1-carboxamide?
(3S)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-sulfamoylpyrrolidine-1-carboxamide has a molecular weight of 350.40 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-sulfamoylpyrrolidine-1-carboxamide is sourced from PubChem (CID 96542793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).